============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 3 1.000 9.513 -7.300 0.197 -99.200 -91.000 TYR 17 0.840 -4.053 11.603 -2.006 -99.200 -91.000 TYR 18 0.840 -4.079 9.148 8.919 -99.200 -91.000 PHE 20 1.000 -8.737 8.059 -0.228 -99.200 -91.000 PHE 36 1.000 -3.364 7.043 -2.672 -99.200 -91.000 TRP 41 1.040 -8.660 10.143 -8.579 -99.200 -91.000 TRP6 41 1.020 -7.997 9.336 -6.463 -99.200 -91.000 PHE 47 1.000 1.667 9.051 -0.074 -99.200 -91.000 HIS 61 0.900 -15.744 -8.348 9.968 -99.200 -91.000 HIS 62 0.900 -18.497 -16.183 11.271 -99.200 -91.000 HIS 63 0.900 -23.043 -14.098 14.613 -99.200 -91.000 HIS 64 0.900 -15.366 -13.061 17.736 -99.200 -91.000 HIS 65 0.900 -17.425 -9.009 21.722 -99.200 -91.000 HIS 66 0.900 -23.218 -16.150 25.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A8 MET 1 HA -0.15 -0.11 0.20 -0.75 4.52 3.71 2jz2A8 MET 1 HB2 -0.15 -0.00 -0.06 -0.04 2.15 1.89 2jz2A8 MET 1 HB3 -0.00 -0.01 0.03 -0.04 2.03 2.01 2jz2A8 MET 1 HG2 0.16 -0.01 -0.10 -0.04 2.63 2.64 2jz2A8 MET 1 HG3 0.21 -0.01 -0.04 -0.04 2.56 2.68 2jz2A8 MET 1 HE3 0.08 0.00 0.01 -0.04 2.10 2.14 2jz2A8 ILE 2 H -0.32 0.13 0.08 -0.55 8.25 7.59 2jz2A8 ILE 2 HA -0.06 0.19 0.85 -0.75 4.18 4.41 2jz2A8 ILE 2 HB -0.11 -0.07 -0.05 -0.04 1.89 1.62 2jz2A8 ILE 2 HG12 -0.02 0.03 -0.17 -0.04 1.49 1.29 2jz2A8 ILE 2 HG13 -0.06 0.01 -0.35 -0.04 1.21 0.76 2jz2A8 ILE 2 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.67 2jz2A8 ILE 2 HD13 -0.01 0.03 -0.17 -0.04 0.88 0.69 2jz2A8 PHE 3 H 0.08 0.22 0.09 -0.55 8.34 8.19 2jz2A8 PHE 3 HA -0.00 0.18 0.85 -0.75 4.62 4.89 2jz2A8 PHE 3 HB2 -0.00 -0.01 -0.09 -0.04 3.15 3.01 2jz2A8 PHE 3 HB3 -0.00 0.11 -0.02 -0.04 3.06 3.10 2jz2A8 PHE 3 HD2 0.00 0.01 -0.11 -0.04 7.28 7.14 2jz2A8 PHE 3 HE2 0.00 0.00 -0.09 -0.04 7.38 7.26 2jz2A8 PHE 3 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 2jz2A8 PRO 4 HA 0.03 0.05 0.27 -0.51 4.44 4.29 2jz2A8 PRO 4 HB2 0.04 0.06 0.08 -0.04 2.28 2.42 2jz2A8 PRO 4 HB3 0.02 0.24 -0.25 -0.04 2.02 1.99 2jz2A8 PRO 4 HG2 0.06 0.10 0.14 -0.04 2.03 2.29 2jz2A8 PRO 4 HG3 0.04 -0.39 0.12 -0.04 2.03 1.75 2jz2A8 PRO 4 HD2 0.21 0.15 0.20 -0.04 3.68 4.21 2jz2A8 PRO 4 HD3 0.13 0.14 0.22 -0.04 3.65 4.09 2jz2A8 GLY 5 H 0.02 0.73 0.37 -0.55 8.43 9.00 2jz2A8 GLY 5 HA2 0.01 -0.02 0.33 -0.51 4.01 3.81 2jz2A8 GLY 5 HA3 0.02 0.18 0.88 -0.51 4.01 4.59 2jz2A8 ALA 6 H 0.04 0.24 0.18 -0.55 8.40 8.32 2jz2A8 ALA 6 HA 0.03 0.19 0.93 -0.75 4.34 4.74 2jz2A8 ALA 6 HB3 0.07 0.02 0.05 -0.04 1.41 1.52 2jz2A8 THR 7 H 0.03 0.19 0.18 -0.55 8.28 8.13 2jz2A8 THR 7 HA 0.01 0.25 0.85 -0.75 4.39 4.74 2jz2A8 THR 7 HB 0.03 -0.03 0.05 -0.04 4.32 4.34 2jz2A8 THR 7 HG23 0.04 -0.00 -0.24 -0.04 1.22 0.98 2jz2A8 VAL 8 H 0.02 0.80 0.36 -0.55 8.24 8.87 2jz2A8 VAL 8 HA 0.03 0.17 1.01 -0.75 4.13 4.59 2jz2A8 VAL 8 HB 0.03 0.00 -0.19 -0.04 2.12 1.92 2jz2A8 VAL 8 HG13 0.02 -0.00 -0.43 -0.04 0.97 0.52 2jz2A8 VAL 8 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 2jz2A8 ARG 9 H 0.04 0.68 0.28 -0.55 8.46 8.90 2jz2A8 ARG 9 HA 0.10 0.29 1.14 -0.75 4.34 5.12 2jz2A8 ARG 9 HB2 0.03 -0.04 -0.03 -0.04 1.90 1.82 2jz2A8 ARG 9 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 2jz2A8 ARG 9 HG2 -0.01 0.08 -0.49 -0.04 1.67 1.21 2jz2A8 ARG 9 HG3 -0.01 0.09 -0.20 -0.04 1.67 1.52 2jz2A8 ARG 9 HD2 -0.05 0.02 -0.08 -0.04 3.22 3.06 2jz2A8 ARG 9 HD3 -0.03 -0.05 -0.10 -0.04 3.22 3.00 2jz2A8 VAL 10 H 0.13 0.49 0.21 -0.55 8.24 8.51 2jz2A8 VAL 10 HA -0.06 0.01 0.56 -0.75 4.13 3.88 2jz2A8 VAL 10 HB 0.13 -0.03 0.11 -0.04 2.12 2.28 2jz2A8 VAL 10 HG13 -0.11 -0.02 -0.13 -0.04 0.97 0.67 2jz2A8 VAL 10 HG23 0.09 0.02 0.02 -0.04 0.95 1.03 2jz2A8 THR 11 H 0.02 0.54 0.44 -0.55 8.28 8.73 2jz2A8 THR 11 HA 0.26 0.17 0.66 -0.75 4.39 4.73 2jz2A8 THR 11 HB 0.05 -0.03 -0.26 -0.04 4.32 4.03 2jz2A8 THR 11 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.23 2jz2A8 ASN 12 H 0.02 0.09 0.03 -0.55 8.53 8.13 2jz2A8 ASN 12 HA -0.06 0.07 0.59 -0.75 4.76 4.61 2jz2A8 ASN 12 HB2 -0.01 0.04 0.16 -0.04 2.88 3.02 2jz2A8 ASN 12 HB3 -0.05 -0.02 0.16 -0.04 2.79 2.84 2jz2A8 ASN 12 HD21 0.11 0.02 0.01 -0.04 7.03 7.13 2jz2A8 ASN 12 HD22 0.08 0.06 -0.06 -0.04 7.74 7.78 2jz2A8 VAL 13 H -0.25 0.20 0.25 -0.55 8.24 7.89 2jz2A8 VAL 13 HA -1.26 0.17 0.36 -0.75 4.13 2.65 2jz2A8 VAL 13 HB -0.23 -0.05 0.07 -0.04 2.12 1.86 2jz2A8 VAL 13 HG13 -0.28 0.01 0.02 -0.04 0.97 0.67 2jz2A8 VAL 13 HG23 -0.38 0.03 0.08 -0.04 0.95 0.63 2jz2A8 ASP 14 H -0.12 -0.03 -0.20 -0.55 8.40 7.50 2jz2A8 ASP 14 HA -0.05 0.11 0.37 -0.75 4.63 4.31 2jz2A8 ASP 14 HB2 -0.02 0.01 0.07 -0.04 2.71 2.72 2jz2A8 ASP 14 HB3 0.00 -0.08 0.03 -0.04 2.70 2.62 2jz2A8 ASP 15 H -0.01 0.11 -0.50 -0.55 8.40 7.45 2jz2A8 ASP 15 HA 0.13 0.07 0.34 -0.75 4.63 4.41 2jz2A8 ASP 15 HB2 0.17 -0.02 0.04 -0.04 2.71 2.86 2jz2A8 ASP 15 HB3 0.08 0.20 -0.00 -0.04 2.70 2.94 2jz2A8 THR 16 H 0.08 0.10 0.17 -0.55 8.28 8.07 2jz2A8 THR 16 HA -0.01 0.27 0.59 -0.75 4.39 4.48 2jz2A8 THR 16 HB -0.39 -0.03 0.05 -0.04 4.32 3.90 2jz2A8 THR 16 HG23 -0.14 0.01 0.07 -0.04 1.22 1.12 2jz2A8 TYR 17 H 0.18 0.01 -0.15 -0.55 8.29 7.79 2jz2A8 TYR 17 HA 0.31 0.25 0.72 -0.75 4.56 5.08 2jz2A8 TYR 17 HB2 0.09 -0.00 0.05 -0.04 3.06 3.16 2jz2A8 TYR 17 HB3 -0.29 -0.02 0.17 -0.04 2.98 2.80 2jz2A8 TYR 17 HD2 -0.15 -0.01 -0.01 -0.04 7.15 6.94 2jz2A8 TYR 17 HE2 0.15 0.02 -0.05 -0.04 6.85 6.93 2jz2A8 TYR 18 H 0.22 0.21 -0.80 -0.55 8.29 7.37 2jz2A8 TYR 18 HA 0.03 0.05 0.28 -0.75 4.56 4.17 2jz2A8 TYR 18 HB2 0.01 0.16 -0.00 -0.04 3.06 3.18 2jz2A8 TYR 18 HB3 -0.00 0.02 0.10 -0.04 2.98 3.06 2jz2A8 TYR 18 HD2 -0.02 -0.01 -0.24 -0.04 7.15 6.85 2jz2A8 TYR 18 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 2jz2A8 ARG 19 H -0.00 0.32 0.52 -0.55 8.46 8.74 2jz2A8 ARG 19 HA -0.33 0.03 0.27 -0.75 4.34 3.56 2jz2A8 ARG 19 HB2 -0.33 -0.07 0.07 -0.04 1.90 1.53 2jz2A8 ARG 19 HB3 -0.30 0.28 0.38 -0.04 1.80 2.12 2jz2A8 ARG 19 HG2 -0.33 0.01 -0.57 -0.04 1.67 0.74 2jz2A8 ARG 19 HG3 -1.07 -0.02 -0.28 -0.04 1.67 0.27 2jz2A8 ARG 19 HD2 -0.31 0.03 -0.07 -0.04 3.22 2.83 2jz2A8 ARG 19 HD3 -0.63 -0.03 -0.11 -0.04 3.22 2.41 2jz2A8 PHE 20 H 0.12 0.46 0.27 -0.55 8.34 8.64 2jz2A8 PHE 20 HA 0.08 0.08 0.44 -0.75 4.62 4.47 2jz2A8 PHE 20 HB2 -0.04 0.04 0.17 -0.04 3.15 3.29 2jz2A8 PHE 20 HB3 0.22 -0.02 0.02 -0.04 3.06 3.24 2jz2A8 PHE 20 HD2 0.09 -0.00 0.05 -0.04 7.28 7.38 2jz2A8 PHE 20 HE2 0.01 0.04 -0.03 -0.04 7.38 7.36 2jz2A8 PHE 20 HZ -0.08 0.01 -0.04 -0.04 7.32 7.17 2jz2A8 GLU 21 H 0.34 0.16 0.19 -0.55 8.60 8.74 2jz2A8 GLU 21 HA 0.18 0.31 1.09 -0.75 4.29 5.11 2jz2A8 GLU 21 HB2 0.12 -0.04 0.19 -0.04 2.09 2.32 2jz2A8 GLU 21 HB3 0.09 -0.00 -0.08 -0.04 1.99 1.96 2jz2A8 GLU 21 HG2 0.05 -0.00 -0.13 -0.04 2.34 2.22 2jz2A8 GLU 21 HG3 0.07 0.04 -0.28 -0.04 2.34 2.14 2jz2A8 GLY 22 H 0.12 0.60 0.29 -0.55 8.43 8.89 2jz2A8 GLY 22 HA2 0.03 0.22 0.95 -0.51 4.01 4.71 2jz2A8 GLY 22 HA3 -0.25 -0.04 0.09 -0.51 4.01 3.31 2jz2A8 LEU 23 H -0.14 0.67 0.32 -0.55 8.37 8.67 2jz2A8 LEU 23 HA -0.03 0.21 0.80 -0.75 4.35 4.57 2jz2A8 LEU 23 HB2 -0.04 0.03 0.05 -0.04 1.64 1.64 2jz2A8 LEU 23 HB3 -0.07 -0.07 0.10 -0.04 1.64 1.56 2jz2A8 LEU 23 HG -0.02 -0.00 -0.09 -0.04 1.64 1.48 2jz2A8 LEU 23 HD13 -0.02 0.00 -0.28 -0.04 0.93 0.58 2jz2A8 LEU 23 HD23 -0.00 0.06 -0.35 -0.04 0.89 0.56 2jz2A8 VAL 24 H -0.02 0.76 0.28 -0.55 8.24 8.71 2jz2A8 VAL 24 HA -0.06 0.25 0.68 -0.75 4.13 4.26 2jz2A8 VAL 24 HB 0.01 0.03 0.20 -0.04 2.12 2.32 2jz2A8 VAL 24 HG13 -0.01 -0.05 -0.42 -0.04 0.97 0.46 2jz2A8 VAL 24 HG23 -0.00 0.03 -0.16 -0.04 0.95 0.77 2jz2A8 GLN 25 H -0.06 0.77 0.39 -0.55 8.47 9.02 2jz2A8 GLN 25 HA -0.03 0.10 0.54 -0.75 4.36 4.21 2jz2A8 GLN 25 HB2 -0.07 0.03 0.15 -0.04 2.15 2.22 2jz2A8 GLN 25 HB3 -0.04 0.00 -0.02 -0.04 2.02 1.92 2jz2A8 GLN 25 HG2 -0.06 -0.01 -0.01 -0.04 2.40 2.27 2jz2A8 GLN 25 HG3 -0.05 0.02 0.01 -0.04 2.39 2.34 2jz2A8 GLN 25 HE21 -0.06 0.01 -0.06 -0.04 6.97 6.82 2jz2A8 GLN 25 HE22 -0.08 -0.01 -0.04 -0.04 7.69 7.52 2jz2A8 ARG 26 H -0.03 0.13 0.01 -0.55 8.46 8.03 2jz2A8 ARG 26 HA 0.00 0.13 0.67 -0.75 4.34 4.38 2jz2A8 ARG 26 HB2 -0.01 0.08 -0.06 -0.04 1.90 1.86 2jz2A8 ARG 26 HB3 -0.02 0.16 -0.26 -0.04 1.80 1.64 2jz2A8 ARG 26 HG2 -0.04 -0.10 -0.06 -0.04 1.67 1.43 2jz2A8 ARG 26 HG3 -0.03 -0.05 -0.13 -0.04 1.67 1.42 2jz2A8 ARG 26 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.04 2jz2A8 ARG 26 HD3 -0.02 0.05 -0.11 -0.04 3.22 3.10 2jz2A8 VAL 27 H 0.01 0.22 0.11 -0.55 8.24 8.03 2jz2A8 VAL 27 HA -0.02 0.15 0.98 -0.75 4.13 4.48 2jz2A8 VAL 27 HB -0.02 0.00 0.15 -0.04 2.12 2.21 2jz2A8 VAL 27 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 2jz2A8 VAL 27 HG23 -0.04 0.05 -0.23 -0.04 0.95 0.68 2jz2A8 SER 28 H -0.02 0.76 0.04 -0.55 8.46 8.69 2jz2A8 SER 28 HA -0.01 0.17 0.94 -0.75 4.49 4.84 2jz2A8 SER 28 HB2 -0.02 -0.01 -0.25 -0.04 3.95 3.64 2jz2A8 SER 28 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.88 2jz2A8 ASP 29 H -0.01 0.21 -0.01 -0.55 8.40 8.05 2jz2A8 ASP 29 HA -0.01 0.03 0.38 -0.75 4.63 4.28 2jz2A8 ASP 29 HB2 -0.01 0.11 -0.12 -0.04 2.71 2.65 2jz2A8 ASP 29 HB3 -0.01 0.03 0.10 -0.04 2.70 2.78 2jz2A8 GLY 30 H -0.02 0.12 -0.00 -0.55 8.43 7.98 2jz2A8 GLY 30 HA2 -0.01 -0.00 0.36 -0.51 4.01 3.85 2jz2A8 GLY 30 HA3 -0.00 0.14 0.44 -0.51 4.01 4.08 2jz2A8 LYS 31 H -0.01 0.37 -1.03 -0.55 8.42 7.20 2jz2A8 LYS 31 HA 0.02 0.12 1.04 -0.75 4.32 4.75 2jz2A8 LYS 31 HB2 -0.01 0.18 0.03 -0.04 1.87 2.03 2jz2A8 LYS 31 HB3 -0.00 0.01 0.05 -0.04 1.79 1.81 2jz2A8 LYS 31 HG2 0.02 -0.07 -0.15 -0.04 1.46 1.22 2jz2A8 LYS 31 HG3 0.01 0.07 -0.10 -0.04 1.46 1.40 2jz2A8 LYS 31 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.56 2jz2A8 LYS 31 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 2jz2A8 LYS 31 HE2 -0.02 -0.02 -0.17 -0.04 2.99 2.74 2jz2A8 LYS 31 HE3 0.01 -0.05 -0.23 -0.04 2.99 2.68 2jz2A8 ALA 32 H 0.03 0.70 0.23 -0.55 8.40 8.82 2jz2A8 ALA 32 HA -0.01 0.18 0.89 -0.75 4.34 4.64 2jz2A8 ALA 32 HB3 0.01 0.01 -0.23 -0.04 1.41 1.15 2jz2A8 ALA 33 H -0.04 0.64 0.23 -0.55 8.40 8.69 2jz2A8 ALA 33 HA -0.11 0.10 0.64 -0.75 4.34 4.22 2jz2A8 ALA 33 HB3 -0.08 -0.01 0.05 -0.04 1.41 1.33 2jz2A8 VAL 34 H -0.15 0.66 0.17 -0.55 8.24 8.38 2jz2A8 VAL 34 HA -0.16 0.22 0.64 -0.75 4.13 4.08 2jz2A8 VAL 34 HB -0.07 0.10 0.14 -0.04 2.12 2.25 2jz2A8 VAL 34 HG13 -0.37 -0.00 -0.37 -0.04 0.97 0.18 2jz2A8 VAL 34 HG23 0.09 0.01 -0.25 -0.04 0.95 0.77 2jz2A8 LEU 35 H -0.23 0.90 0.33 -0.55 8.37 8.82 2jz2A8 LEU 35 HA -0.36 0.17 0.85 -0.75 4.35 4.25 2jz2A8 LEU 35 HB2 -0.17 -0.01 0.05 -0.04 1.64 1.46 2jz2A8 LEU 35 HB3 -0.16 -0.02 0.20 -0.04 1.64 1.62 2jz2A8 LEU 35 HG -0.20 0.05 -0.43 -0.04 1.64 1.03 2jz2A8 LEU 35 HD13 -0.22 -0.01 -0.24 -0.04 0.93 0.42 2jz2A8 LEU 35 HD23 -0.11 0.00 -0.08 -0.04 0.89 0.66 2jz2A8 PHE 36 H -0.46 0.83 0.36 -0.55 8.34 8.52 2jz2A8 PHE 36 HA -0.10 0.15 0.90 -0.75 4.62 4.82 2jz2A8 PHE 36 HB2 -0.69 -0.04 0.10 -0.04 3.15 2.48 2jz2A8 PHE 36 HB3 -0.12 0.02 -0.00 -0.04 3.06 2.91 2jz2A8 PHE 36 HD2 -0.21 0.03 -0.05 -0.04 7.28 7.01 2jz2A8 PHE 36 HE2 -0.13 0.00 -0.08 -0.04 7.38 7.13 2jz2A8 PHE 36 HZ 0.25 -0.04 -0.04 -0.04 7.32 7.46 2jz2A8 GLU 37 H 0.09 0.28 0.12 -0.55 8.60 8.55 2jz2A8 GLU 37 HA -0.14 0.26 0.96 -0.75 4.29 4.61 2jz2A8 GLU 37 HB2 -0.10 -0.03 -0.39 -0.04 2.09 1.53 2jz2A8 GLU 37 HB3 -0.01 0.02 0.04 -0.04 1.99 1.99 2jz2A8 GLU 37 HG2 -0.07 0.08 -0.02 -0.04 2.34 2.29 2jz2A8 GLU 37 HG3 -0.05 -0.01 -0.07 -0.04 2.34 2.16 2jz2A8 ASN 38 H 0.12 0.77 0.07 -0.55 8.53 8.94 2jz2A8 ASN 38 HA 0.12 0.12 0.59 -0.75 4.76 4.83 2jz2A8 ASN 38 HB2 0.26 0.08 -0.11 -0.04 2.88 3.06 2jz2A8 ASN 38 HB3 0.32 -0.05 0.15 -0.04 2.79 3.17 2jz2A8 ASN 38 HD21 0.15 -0.08 0.05 -0.04 7.03 7.10 2jz2A8 ASN 38 HD22 0.10 0.02 -0.02 -0.04 7.74 7.80 2jz2A8 GLY 39 H 0.07 0.19 0.01 -0.55 8.43 8.15 2jz2A8 GLY 39 HA2 0.06 0.06 0.36 -0.51 4.01 3.98 2jz2A8 GLY 39 HA3 0.08 0.05 0.33 -0.51 4.01 3.96 2jz2A8 ASN 40 H 0.12 0.29 0.41 -0.55 8.53 8.81 2jz2A8 ASN 40 HA 0.07 0.15 0.64 -0.75 4.76 4.87 2jz2A8 ASN 40 HB2 0.12 0.02 0.11 -0.04 2.88 3.08 2jz2A8 ASN 40 HB3 0.09 0.00 0.10 -0.04 2.79 2.94 2jz2A8 ASN 40 HD21 0.04 0.00 0.02 -0.04 7.03 7.05 2jz2A8 ASN 40 HD22 0.06 0.01 0.04 -0.04 7.74 7.81 2jz2A8 TRP 41 H 0.26 0.27 -0.11 -0.55 7.97 7.85 2jz2A8 TRP 41 HA 0.01 0.21 0.85 -0.75 4.62 4.93 2jz2A8 TRP 41 HB2 0.01 0.01 -0.03 -0.04 3.23 3.17 2jz2A8 TRP 41 HB3 0.01 0.01 0.05 -0.04 3.23 3.27 2jz2A8 TRP 41 HD1 0.01 0.02 0.04 -0.04 7.22 7.24 2jz2A8 TRP 41 HE1 0.02 -0.00 -0.04 -0.04 10.20 10.14 2jz2A8 TRP 41 HE3 -0.02 -0.04 -0.23 -0.04 7.59 7.27 2jz2A8 TRP 41 HZ2 0.05 -0.01 -0.10 -0.04 7.44 7.35 2jz2A8 TRP 41 HZ3 -0.33 -0.03 -0.17 -0.04 7.13 6.56 2jz2A8 TRP 41 HH2 -0.49 -0.02 -0.09 -0.04 7.19 6.56 2jz2A8 ASP 42 H -0.62 0.29 0.21 -0.55 8.40 7.74 2jz2A8 ASP 42 HA -0.73 0.34 0.68 -0.75 4.63 4.17 2jz2A8 ASP 42 HB2 -0.28 -0.01 0.07 -0.04 2.71 2.45 2jz2A8 ASP 42 HB3 -0.20 0.03 -0.15 -0.04 2.70 2.33 2jz2A8 LYS 43 H -0.57 0.60 0.22 -0.55 8.42 8.12 2jz2A8 LYS 43 HA -0.29 0.08 0.65 -0.75 4.32 4.00 2jz2A8 LYS 43 HB2 -0.61 0.11 -0.23 -0.04 1.87 1.10 2jz2A8 LYS 43 HB3 -0.37 -0.07 0.08 -0.04 1.79 1.39 2jz2A8 LYS 43 HG2 0.21 -0.02 -0.06 -0.04 1.46 1.56 2jz2A8 LYS 43 HG3 -0.02 -0.02 -0.28 -0.04 1.46 1.10 2jz2A8 LYS 43 HD2 -0.05 -0.03 0.08 -0.04 1.69 1.66 2jz2A8 LYS 43 HD3 0.12 0.04 0.06 -0.04 1.68 1.86 2jz2A8 LYS 43 HE2 0.21 -0.02 -0.03 -0.04 2.99 3.11 2jz2A8 LYS 43 HE3 0.06 0.02 -0.07 -0.04 2.99 2.95 2jz2A8 LEU 44 H -0.17 0.19 0.09 -0.55 8.37 7.93 2jz2A8 LEU 44 HA -0.26 0.21 0.80 -0.75 4.35 4.35 2jz2A8 LEU 44 HB2 -0.16 -0.00 0.02 -0.04 1.64 1.46 2jz2A8 LEU 44 HB3 -0.13 0.01 0.16 -0.04 1.64 1.65 2jz2A8 LEU 44 HG -0.14 -0.03 -0.36 -0.04 1.64 1.07 2jz2A8 LEU 44 HD13 -0.16 0.01 -0.41 -0.04 0.93 0.33 2jz2A8 LEU 44 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.70 2jz2A8 VAL 45 H -0.31 0.86 0.31 -0.55 8.24 8.55 2jz2A8 VAL 45 HA -0.22 0.15 0.99 -0.75 4.13 4.30 2jz2A8 VAL 45 HB -0.21 -0.00 0.09 -0.04 2.12 1.96 2jz2A8 VAL 45 HG13 -0.47 0.02 -0.07 -0.04 0.97 0.40 2jz2A8 VAL 45 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.70 2jz2A8 THR 46 H -0.27 0.18 0.15 -0.55 8.28 7.79 2jz2A8 THR 46 HA -0.18 0.22 0.93 -0.75 4.39 4.60 2jz2A8 THR 46 HB -0.13 0.00 0.08 -0.04 4.32 4.23 2jz2A8 THR 46 HG23 -0.06 0.00 -0.27 -0.04 1.22 0.85 2jz2A8 PHE 47 H 0.02 0.66 0.40 -0.55 8.34 8.88 2jz2A8 PHE 47 HA 0.04 0.18 0.87 -0.75 4.62 4.96 2jz2A8 PHE 47 HB2 0.03 0.06 0.01 -0.04 3.15 3.21 2jz2A8 PHE 47 HB3 0.06 -0.13 0.15 -0.04 3.06 3.11 2jz2A8 PHE 47 HD2 0.06 0.00 -0.01 -0.04 7.28 7.29 2jz2A8 PHE 47 HE2 0.22 -0.01 -0.03 -0.04 7.38 7.52 2jz2A8 PHE 47 HZ 0.42 -0.05 -0.04 -0.04 7.32 7.61 2jz2A8 ARG 48 H 0.24 0.10 0.15 -0.55 8.46 8.39 2jz2A8 ARG 48 HA 0.06 0.28 0.91 -0.75 4.34 4.85 2jz2A8 ARG 48 HB2 0.07 -0.07 0.05 -0.04 1.90 1.92 2jz2A8 ARG 48 HB3 0.04 -0.02 0.17 -0.04 1.80 1.95 2jz2A8 ARG 48 HG2 0.10 -0.04 0.03 -0.04 1.67 1.72 2jz2A8 ARG 48 HG3 0.05 0.04 0.02 -0.04 1.67 1.74 2jz2A8 ARG 48 HD2 0.03 0.04 -0.01 -0.04 3.22 3.25 2jz2A8 ARG 48 HD3 0.05 0.03 -0.18 -0.04 3.22 3.08 2jz2A8 LEU 49 H 0.03 0.52 0.33 -0.55 8.37 8.69 2jz2A8 LEU 49 HA 0.02 0.12 0.46 -0.75 4.35 4.19 2jz2A8 LEU 49 HB2 -0.01 0.01 0.11 -0.04 1.64 1.70 2jz2A8 LEU 49 HB3 -0.03 0.05 -0.00 -0.04 1.64 1.62 2jz2A8 LEU 49 HG -0.01 0.14 -0.50 -0.04 1.64 1.24 2jz2A8 LEU 49 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2jz2A8 LEU 49 HD23 -0.03 -0.00 -0.29 -0.04 0.89 0.53 2jz2A8 SER 50 H 0.02 0.04 0.01 -0.55 8.46 7.98 2jz2A8 SER 50 HA 0.01 0.22 0.50 -0.75 4.49 4.47 2jz2A8 SER 50 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 2jz2A8 SER 50 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 2jz2A8 GLU 51 H 0.03 0.05 -0.74 -0.55 8.60 7.39 2jz2A8 GLU 51 HA 0.02 0.30 0.81 -0.75 4.29 4.66 2jz2A8 GLU 51 HB2 0.01 -0.12 0.15 -0.04 2.09 2.09 2jz2A8 GLU 51 HB3 0.02 0.04 -0.07 -0.04 1.99 1.94 2jz2A8 GLU 51 HG2 0.07 -0.10 -0.04 -0.04 2.34 2.23 2jz2A8 GLU 51 HG3 0.06 0.08 -0.04 -0.04 2.34 2.39 2jz2A8 LEU 52 H 0.02 0.35 -0.35 -0.55 8.37 7.84 2jz2A8 LEU 52 HA 0.01 0.14 0.85 -0.75 4.35 4.60 2jz2A8 LEU 52 HB2 0.03 0.02 -0.01 -0.04 1.64 1.64 2jz2A8 LEU 52 HB3 0.02 -0.03 -0.10 -0.04 1.64 1.50 2jz2A8 LEU 52 HG 0.05 0.02 -0.33 -0.04 1.64 1.33 2jz2A8 LEU 52 HD13 0.15 -0.03 -0.21 -0.04 0.93 0.80 2jz2A8 LEU 52 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.64 2jz2A8 GLU 53 H 0.02 0.38 0.18 -0.55 8.60 8.63 2jz2A8 GLU 53 HA 0.01 0.14 0.46 -0.75 4.29 4.15 2jz2A8 GLU 53 HB2 0.02 0.06 -0.14 -0.04 2.09 1.99 2jz2A8 GLU 53 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 2jz2A8 GLU 53 HG2 0.02 0.17 -0.04 -0.04 2.34 2.44 2jz2A8 GLU 53 HG3 0.02 0.02 0.12 -0.04 2.34 2.45 2jz2A8 ALA 54 H 0.02 0.19 0.12 -0.55 8.40 8.18 2jz2A8 ALA 54 HA 0.03 0.08 0.60 -0.75 4.34 4.30 2jz2A8 ALA 54 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 2jz2A8 VAL 55 H 0.03 0.68 0.39 -0.55 8.24 8.79 2jz2A8 VAL 55 HA 0.03 0.12 0.67 -0.75 4.13 4.19 2jz2A8 VAL 55 HB 0.03 -0.00 -0.08 -0.04 2.12 2.04 2jz2A8 VAL 55 HG13 0.03 -0.03 0.07 -0.04 0.97 1.00 2jz2A8 VAL 55 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 2jz2A8 LYS 56 H 0.03 0.12 0.14 -0.55 8.42 8.16 2jz2A8 LYS 56 HA 0.03 0.22 0.90 -0.75 4.32 4.72 2jz2A8 LYS 56 HB2 0.03 -0.05 -0.00 -0.04 1.87 1.80 2jz2A8 LYS 56 HB3 0.03 0.08 0.06 -0.04 1.79 1.91 2jz2A8 LYS 56 HG2 0.03 0.04 -0.11 -0.04 1.46 1.38 2jz2A8 LYS 56 HG3 0.03 -0.02 -0.30 -0.04 1.46 1.12 2jz2A8 LYS 56 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 2jz2A8 LYS 56 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 2jz2A8 LYS 56 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2jz2A8 LYS 56 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 2jz2A8 PRO 57 HA 0.03 -0.00 0.57 -0.51 4.44 4.53 2jz2A8 PRO 57 HB2 0.02 0.05 0.04 -0.04 2.28 2.35 2jz2A8 PRO 57 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2jz2A8 PRO 57 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 2jz2A8 PRO 57 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 2jz2A8 PRO 57 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 2jz2A8 PRO 57 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 2jz2A8 ILE 58 H 0.03 0.05 0.18 -0.55 8.25 7.97 2jz2A8 ILE 58 HA 0.06 0.06 0.32 -0.75 4.18 3.86 2jz2A8 ILE 58 HB 0.05 -0.03 0.01 -0.04 1.89 1.88 2jz2A8 ILE 58 HG12 0.05 0.00 0.06 -0.04 1.49 1.56 2jz2A8 ILE 58 HG13 0.05 0.07 0.09 -0.04 1.21 1.38 2jz2A8 ILE 58 HG23 0.11 0.04 0.04 -0.04 0.93 1.08 2jz2A8 ILE 58 HD13 0.04 -0.03 0.11 -0.04 0.88 0.96 2jz2A8 LEU 59 H 0.10 0.13 0.18 -0.55 8.37 8.24 2jz2A8 LEU 59 HA 0.04 0.19 0.86 -0.75 4.35 4.69 2jz2A8 LEU 59 HB2 0.05 0.00 -0.02 -0.04 1.64 1.64 2jz2A8 LEU 59 HB3 0.05 0.09 -0.02 -0.04 1.64 1.72 2jz2A8 LEU 59 HG 0.16 -0.05 -0.15 -0.04 1.64 1.55 2jz2A8 LEU 59 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 2jz2A8 LEU 59 HD23 0.08 -0.01 0.06 -0.04 0.89 0.98 2jz2A8 GLU 60 H 0.03 0.17 0.08 -0.55 8.60 8.34 2jz2A8 GLU 60 HA -0.11 0.08 0.51 -0.75 4.29 4.02 2jz2A8 GLU 60 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 2jz2A8 GLU 60 HB3 0.09 -0.01 0.19 -0.04 1.99 2.22 2jz2A8 GLU 60 HG2 -0.00 -0.00 -0.19 -0.04 2.34 2.10 2jz2A8 GLU 60 HG3 -0.09 0.02 -0.03 -0.04 2.34 2.20 2jz2A8 HIS 61 H -0.38 0.29 0.26 -0.55 8.41 8.04 2jz2A8 HIS 61 HA 0.09 0.06 0.65 -0.75 4.63 4.67 2jz2A8 HIS 61 HB2 0.11 0.04 0.01 -0.04 3.26 3.38 2jz2A8 HIS 61 HB3 0.07 0.01 0.05 -0.04 3.20 3.28 2jz2A8 HIS 61 HD2 0.06 -0.02 -0.02 -0.04 6.97 6.95 2jz2A8 HIS 61 HE1 0.02 -0.02 0.06 -0.04 7.75 7.76 2jz2A8 HIS 62 H 0.19 0.15 0.17 -0.55 8.41 8.39 2jz2A8 HIS 62 HA 0.10 0.13 0.66 -0.75 4.63 4.76 2jz2A8 HIS 62 HB2 -0.12 0.00 0.03 -0.04 3.26 3.13 2jz2A8 HIS 62 HB3 -0.15 0.06 -0.06 -0.04 3.20 3.00 2jz2A8 HIS 62 HD2 -0.05 0.27 -0.21 -0.04 6.97 6.94 2jz2A8 HIS 62 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 2jz2A8 HIS 63 H 0.35 0.14 0.10 -0.55 8.41 8.46 2jz2A8 HIS 63 HA 0.19 0.08 0.62 -0.75 4.63 4.77 2jz2A8 HIS 63 HB2 0.10 0.00 0.04 -0.04 3.26 3.36 2jz2A8 HIS 63 HB3 0.08 0.04 0.12 -0.04 3.20 3.39 2jz2A8 HIS 63 HD2 0.06 -0.00 0.02 -0.04 6.97 7.00 2jz2A8 HIS 63 HE1 0.07 0.02 0.04 -0.04 7.75 7.82 2jz2A8 HIS 64 H 0.26 0.26 0.04 -0.55 8.41 8.43 2jz2A8 HIS 64 HA 0.01 0.12 0.76 -0.75 4.63 4.76 2jz2A8 HIS 64 HB2 -0.05 -0.03 0.06 -0.04 3.26 3.20 2jz2A8 HIS 64 HB3 -0.04 0.02 -0.29 -0.04 3.20 2.86 2jz2A8 HIS 64 HD2 -0.08 -0.02 0.04 -0.04 6.97 6.87 2jz2A8 HIS 64 HE1 0.04 -0.01 0.04 -0.04 7.75 7.78 2jz2A8 HIS 65 H 0.17 0.19 -0.17 -0.55 8.41 8.06 2jz2A8 HIS 65 HA -0.05 0.20 0.64 -0.75 4.63 4.66 2jz2A8 HIS 65 HB2 0.01 -0.05 0.06 -0.04 3.26 3.25 2jz2A8 HIS 65 HB3 0.00 0.03 0.17 -0.04 3.20 3.36 2jz2A8 HIS 65 HD2 -0.11 -0.12 -0.19 -0.04 6.97 6.50 2jz2A8 HIS 65 HE1 -0.06 -0.01 0.02 -0.04 7.75 7.65 2jz2A8 HIS 66 H 0.07 0.14 -0.16 -0.55 8.41 7.91 2jz2A8 HIS 66 HA 0.04 0.15 0.21 -0.75 4.63 4.27 2jz2A8 HIS 66 HB2 0.06 0.14 -0.15 -0.04 3.26 3.27 2jz2A8 HIS 66 HB3 0.04 -0.01 -0.04 -0.04 3.20 3.15 2jz2A8 HIS 66 HD2 0.03 0.04 0.05 -0.04 6.97 7.05 2jz2A8 HIS 66 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73